4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

C16H18FNO2S2 — CID 111485000

IUPAC4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC2(O)CCSCC2)sc2cccc(F)c12
InChIInChI=1S/C16H18FNO2S2/c1-10-13-11(17)3-2-4-12(13)22-14(10)15(19)18-9-16(20)5-7-21-8-6-16/h2-4,20H,5-9H2,1H3,(H,18,19)
InChIKeyMVEHOHUQQYEMSE-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.34
Rot. Bonds3

About 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 111485000) has the molecular formula C16H18FNO2S2 and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID111485000
Molecular FormulaC16H18FNO2S2
Molecular Weight339.46 g/mol
Exact Mass339.08
IUPAC Name4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC2(O)CCSCC2)sc2cccc(F)c12
InChIInChI=1S/C16H18FNO2S2/c1-10-13-11(17)3-2-4-12(13)22-14(10)15(19)18-9-16(20)5-7-21-8-6-16/h2-4,20H,5-9H2,1H3,(H,18,19)
InChIKeyMVEHOHUQQYEMSE-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[[1-[(2R)-4-hydroxybutan-2-yl]cyclobutyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 97335515
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
(3S)-3-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
CID 125136913
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 66004913
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723279
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 134035410
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9457233

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 111485000) is 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCC2(O)CCSCC2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MVEHOHUQQYEMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S2/c1-10-13-11(17)3-2-4-12(13)22-14(10)15(19)18-9-16(20)5-7-21-8-6-16/h2-4,20H,5-9H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide?
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 111485000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).